CNX-774

Ligand id: 9266

Name: CNX-774

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 130.16
Molecular weight 499.18
XLogP 4.25
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
Comments
CNX-774 is a selective, orally available and irreversible (covalent) Bruton's tyrosine kinase (BTK) inhibitor, tested preclinically for autoimmune diseases, and B-cell non-Hodgkin's lymphoma. Its chemical structure is shown in [1]. CNX-774 forms a covalent bond with Cys481 within the active site of the enzyme.
Database Links
ChEMBL Ligand CHEMBL2216827
GtoPdb PubChem SID 315661341
PubChem CID 59174579
Search Google for chemical match using the InChIKey VVLHQJDAUIPZFH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VVLHQJDAUIPZFH
Search UniChem for chemical match using the InChIKey VVLHQJDAUIPZFH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone VVLHQJDAUIPZFH